4-(pyrrolidine-1-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1-sulfonamide

• ChemBase ID: 362020
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S(=O)(=O)(NC1c2c(CCC1)cccc2)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C21H24N2O3S/c24-21(23-14-3-4-15-23)17-10-12-18(13-11-17)27(25,26)22-20-9-5-7-16-6-1-2-8-19(16)20/h1-2,6,8,10-13,20,22H,3-5,7,9,14-15H2
• InChIKey: VWKYYDIAPRDCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
• Synonyms: 4-(1-pyrrolidinylcarbonyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.219992
• LogD (pH = 7.4): 3.2186992
• Log P: 3.2200086
• Molar Refractivity: 106.3198 cm^3
• Polarizability: 41.221703 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.45
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3